tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

C28H34Cl2N8O4 — CID 22142946

IUPACtert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H34Cl2N8O4/c1-17-15-36(16-18(2)37(17)27(39)42-28(3,4)5)23-14-34-26(35-25(23)21-8-6-19(29)12-22(21)30)32-11-10-31-24-9-7-20(13-33-24)38(40)41/h6-9,12-14,17-18H,10-11,15-16H2,1-5H3,(H,31,33)(H,32,34,35)
InChIKeyHHXQFYFJLIGXSG-UHFFFAOYSA-N
MW617.54 g/mol
LogP6.11
Rot. Bonds8

About tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 22142946) has the molecular formula C28H34Cl2N8O4 and a molecular weight of 617.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID22142946
Molecular FormulaC28H34Cl2N8O4
Molecular Weight617.54 g/mol
Exact Mass616.21
IUPAC Nametert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H34Cl2N8O4/c1-17-15-36(16-18(2)37(17)27(39)42-28(3,4)5)23-14-34-26(35-25(23)21-8-6-19(29)12-22(21)30)32-11-10-31-24-9-7-20(13-33-24)38(40)41/h6-9,12-14,17-18H,10-11,15-16H2,1-5H3,(H,31,33)(H,32,34,35)
InChIKeyHHXQFYFJLIGXSG-UHFFFAOYSA-N
XLogP6.11
TPSA138.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 22142946) is tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is HHXQFYFJLIGXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N8O4/c1-17-15-36(16-18(2)37(17)27(39)42-28(3,4)5)23-14-34-26(35-25(23)21-8-6-19(29)12-22(21)30)32-11-10-31-24-9-7-20(13-33-24)38(40)41/h6-9,12-14,17-18H,10-11,15-16H2,1-5H3,(H,31,33)(H,32,34,35).
What are the key properties of tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 617.54 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 22142946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).